Please use this identifier to cite or link to this item:
https://hdl.handle.net/11499/3968| Title: | Theoretical investigation of triazine based a star shape pyrrole monomer | Authors: | Kiraz, Asli Ozturk Kara, İzzet Ak, Metin Cetisli, Halil Kolsuz, Nuri |
Keywords: | Theoretical calculations Star-shaped polymers Star-shaped molecules Physicochemical properties 2,4,6-trichloro-1,3,5-triazine s-Triazines Density functional theory HF DFT |
Publisher: | Taylor & Francis | Abstract: | In this work, we report a comprehensive theoretical investigation of electroactive star shaped pyrrole functionalized triazine monomer with two main goals. First goal of this work is to explore the physical and chemical properties of the monomer, then to investigate correlation between the experimental and the theoretical properties of monomer. The scale factor which is calculated from B3LYP/cc-pVDZ was determined as 0.985 for FT-IR and it is an important and reliable contribution to the literature. It is determined that the most appropriate basis set for this molecule. The other novel objective of this research is to investigate temperature effect on displacement of chlorine atoms in 2,4,6-trichloro-1,3,5-triazine. This method applied for the first time in the literature for triazines is especially crucial to the synthesis of unsymmetrical triazines. | URI: | https://hdl.handle.net/11499/3968 | ISSN: | 1060-1325 |
| Appears in Collections: | Eğitim Fakültesi Koleksiyonu Fen-Edebiyat Fakültesi Koleksiyonu Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 54.pdf Restricted Access | manuscript_full | 782.39 kB | Adobe PDF |  View/Open Request a copy |
CORE Recommender
Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.